1-[(4-fluorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 778138
• Molecular Formular: C19H20FN5OS
• Molecular Mass: 385.4584032
• Monoisotopic Mass: 385.13725951
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H20FN5OS/c1-24(12-18-21-15-4-2-3-5-17(15)27-18)19(26)16-11-25(23-22-16)10-13-6-8-14(20)9-7-13/h6-9,11H,2-5,10,12H2,1H3
• InChIKey: DJKDNXSEZBSKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.7917 cm^3
• Polarizability: 37.729263 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4858835
• LogD (pH = 7.4): 3.4862847
• Log P: 3.4862897

供应商提供(Chembridge)

• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -4.03